3-(1,3-benzothiazol-2-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 549169
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)18-21-19(25-22-18)14-7-5-11-23(14)17(24)10-9-16-20-13-6-3-4-8-15(13)26-16/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
• InChIKey: RFHONXJCLKRLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.708765
• LogD (pH = 7.4): 3.7088675
• Log P: 3.708869
• 摩尔折射率: 99.7461 cm^3
• 极化性: 39.14749 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5